2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]acetamide

C46H42N6O4S — CID 132916491

IUPAC2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]acetamide
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCNC(=O)COc1cccc2ccc(-c3nc4ccccc4s3)nc12
InChIInChI=1S/C46H42N6O4S/c1-5-47-36-24-39-32(22-27(36)3)46(33-23-28(4)37(48-6-2)25-40(33)56-39)31-14-8-7-13-30(31)45(54)52(46)21-20-49-42(53)26-55-38-16-11-12-29-18-19-35(50-43(29)38)44-51-34-15-9-10-17-41(34)57-44/h7-19,22-25,47-48H,5-6,20-21,26H2,1-4H3,(H,49,53)
InChIKeyFFRDQXMWXYCOSO-UHFFFAOYSA-N
MW774.95 g/mol
LogP9.04
Rot. Bonds11

About 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]acetamide

2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]acetamide (PubChem CID 132916491) has the molecular formula C46H42N6O4S and a molecular weight of 774.95 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]acetamide
PubChem CID132916491
Molecular FormulaC46H42N6O4S
Molecular Weight774.95 g/mol
Exact Mass774.30
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]acetamide
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCNC(=O)COc1cccc2ccc(-c3nc4ccccc4s3)nc12
InChIInChI=1S/C46H42N6O4S/c1-5-47-36-24-39-32(22-27(36)3)46(33-23-28(4)37(48-6-2)25-40(33)56-39)31-14-8-7-13-30(31)45(54)52(46)21-20-49-42(53)26-55-38-16-11-12-29-18-19-35(50-43(29)38)44-51-34-15-9-10-17-41(34)57-44/h7-19,22-25,47-48H,5-6,20-21,26H2,1-4H3,(H,49,53)
InChIKeyFFRDQXMWXYCOSO-UHFFFAOYSA-N
XLogP9.04
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.95
LogP ≤ 59.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]acetamide?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]acetamide (CID 132916491) is 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]acetamide.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]acetamide?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]acetamide is CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCNC(=O)COc1cccc2ccc(-c3nc4ccccc4s3)nc12.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]acetamide?
The InChIKey is FFRDQXMWXYCOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N6O4S/c1-5-47-36-24-39-32(22-27(36)3)46(33-23-28(4)37(48-6-2)25-40(33)56-39)31-14-8-7-13-30(31)45(54)52(46)21-20-49-42(53)26-55-38-16-11-12-29-18-19-35(50-43(29)38)44-51-34-15-9-10-17-41(34)57-44/h7-19,22-25,47-48H,5-6,20-21,26H2,1-4H3,(H,49,53).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]acetamide?
2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]acetamide has a molecular weight of 774.95 g/mol, XLogP of 9.04, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]acetamide is sourced from PubChem (CID 132916491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).